Structure of PDB 1fkh Chain A Binding Site BS01

Receptor Information

>1fkh Chain A (length=107) Species: 9606 (Homo sapiens)

GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFML
GKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFD
VELLKLE

Ligand information

• Ligand ID: SBX
• InChI: InChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24?/m0/s1
• InChIKey: PANCOFAQARSQHI-UXMRNZNESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)C3CCCCC3
  OpenEye OEToolkits 1.5.0: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)C3CCCCC3
  CACTVS 3.341: CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)C3CCCCC3
  CACTVS 3.341: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)C3CCCCC3
  ACDLabs 10.04: O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(CCc1ccccc1)C2CCCCC2)CCCC3
• Formula: C28 H41 N O4
• Name: 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
• ChEMBL: CHEMBL321038
• PDB chain: 1fkh Chain A Residue 108

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1fkh Atomic Structures of the Human Immunophilin Fkbp-12 Complexes with Fk506 and Rapamycin
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Y26 F36 D37 V55 I56 W59 Y82 H87
• Binding residue (residue number reindexed from 1): Y26 F36 D37 V55 I56 W59 Y82 H87
• Annotation score: 1
• Binding affinity: MOAD: Ki=7nM
  PDBbind-CN: -logKd/Ki=8.15,Ki=7nM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y26 F36 D37 I56 Y82 F99
• Catalytic site (residue number reindexed from 1): Y26 F36 D37 I56 Y82 F99
• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

Gene Ontology

Molecular Function

• GO:0003755 peptidyl-prolyl cis-trans isomerase activity
• GO:0005160 transforming growth factor beta receptor binding
• GO:0005515 protein binding
• GO:0005527 macrolide binding
• GO:0005528 FK506 binding
• GO:0016247 channel regulator activity
• GO:0030547 signaling receptor inhibitor activity
• GO:0034713 type I transforming growth factor beta receptor binding
• GO:0044325 transmembrane transporter binding
• GO:0070411 I-SMAD binding
• GO:0070697 activin receptor binding

Biological Process

• GO:0000413 protein peptidyl-prolyl isomerization
• GO:0003007 heart morphogenesis
• GO:0006457 protein folding
• GO:0006458 'de novo' protein folding
• GO:0014809 regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion
• GO:0022417 protein maturation by protein folding
• GO:0030512 negative regulation of transforming growth factor beta receptor signaling pathway
• GO:0032092 positive regulation of protein binding
• GO:0032880 regulation of protein localization
• GO:0032926 negative regulation of activin receptor signaling pathway
• GO:0042026 protein refolding
• GO:0042110 T cell activation
• GO:0043123 positive regulation of canonical NF-kappaB signal transduction
• GO:0050776 regulation of immune response
• GO:0055010 ventricular cardiac muscle tissue morphogenesis
• GO:0060314 regulation of ryanodine-sensitive calcium-release channel activity
• GO:0060347 heart trabecula formation
• GO:0070588 calcium ion transmembrane transport
• GO:0097435 supramolecular fiber organization
• GO:1902991 regulation of amyloid precursor protein catabolic process
• GO:1990000 amyloid fibril formation

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0014802 terminal cisterna
• GO:0016020 membrane
• GO:0016529 sarcoplasmic reticulum
• GO:0030018 Z disc
• GO:0033017 sarcoplasmic reticulum membrane
• GO:0098562 cytoplasmic side of membrane
• GO:1990425 ryanodine receptor complex

External links

• PDB: RCSB:1fkh, PDBe:1fkh, PDBj:1fkh
• PDBsum: 1fkh
• UniProt: P62942|FKB1A_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP1A (Gene Name=FKBP1A)